5-fluoro-N2-[3-(furan-2-yl)propyl]-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 398739
• Molecular Formular: C13H17FN4O
• Molecular Mass: 264.2986832
• Monoisotopic Mass: 264.1386394
• SMILES: n1c(c(cnc1NCCCc1occc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCCc2ccco2)ncc1F)C
• InChI: InChI=1S/C13H17FN4O/c1-18(2)12-11(14)9-16-13(17-12)15-7-3-5-10-6-4-8-19-10/h4,6,8-9H,3,5,7H2,1-2H3,(H,15,16,17)
• InChIKey: WBVFKFAOZQCVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N2-[3-(furan-2-yl)propyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N2-[3-(furan-2-yl)propyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~2~-[3-(2-furyl)propyl]-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.409605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2132668
• LogD (pH = 7.4): 2.4053907
• Log P: 2.408545
• Molar Refractivity: 74.3341 cm^3
• Polarizability: 26.126764 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.58
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6